3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid

C16H25NO3 — CID 82352421

IUPAC3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid
SMILESCc1cc(C)c(CC(CC(=O)O)N(C)CCO)c(C)c1
InChIInChI=1S/C16H25NO3/c1-11-7-12(2)15(13(3)8-11)9-14(10-16(19)20)17(4)5-6-18/h7-8,14,18H,5-6,9-10H2,1-4H3,(H,19,20)
InChIKeyVEVQFSZZYCSRNJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.92
Rot. Bonds7

About 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid

3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid (PubChem CID 82352421) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid
PubChem CID82352421
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid
SMILESCc1cc(C)c(CC(CC(=O)O)N(C)CCO)c(C)c1
InChIInChI=1S/C16H25NO3/c1-11-7-12(2)15(13(3)8-11)9-14(10-16(19)20)17(4)5-6-18/h7-8,14,18H,5-6,9-10H2,1-4H3,(H,19,20)
InChIKeyVEVQFSZZYCSRNJ-UHFFFAOYSA-N
XLogP1.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid (CID 82352421) is 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid is Cc1cc(C)c(CC(CC(=O)O)N(C)CCO)c(C)c1.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid?
The InChIKey is VEVQFSZZYCSRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-7-12(2)15(13(3)8-11)9-14(10-16(19)20)17(4)5-6-18/h7-8,14,18H,5-6,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid?
3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid is sourced from PubChem (CID 82352421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).